Chemoinformaics analysis of ARECAINE
Molecular Weight | 141.17 | nRot | 1 |
Heavy Atom Molecular Weight | 130.082 | nRig | 7 |
Exact Molecular Weight | 141.079 | nRing | 1 |
Solubility: LogS | -0.022 | nHRing | 1 |
Solubility: LogP | -1.188 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 21.7287 |
nHD | 1 | BPOL | 13.6133 |
QED | 0.53 |
Synth | 3.688 |
Natural Product Likeliness | 0.901 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.016 |
CACO-2 | -5.534 |
MDCK | 0.0016856 |
BBB | 0.98 |
PPB | 0.0985761 |
VDSS | 0.62 |
FU | 0.957722 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.264 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.511 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.509 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.055 |
CL | 8.768 |
T12 | 0.768 |
hERG | 0.01 |
Ames | 0.033 |
ROA | 0.227 |
SkinSen | 0.376 |
Carcinogencity | 0.164 |
EI | 0.705 |
Respiratory | 0.316 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.925858 |